GENERAL INFO
| Title: | Cypermethrin_beta_CONF139_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457178 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720933 |
| Cl2 | C14 | 1.723329 |
| O3 | C13 | 1.343972 |
| O3 | C15 | 1.421057 |
| O4 | C13 | 1.203537 |
| O5 | C23 | 1.369743 |
| O5 | C20 | 1.361517 |
| N6 | C17 | 1.148537 |
| C7 | C8 | 1.500136 |
| C7 | C10 | 1.508630 |
| C7 | C11 | 1.510139 |
| C7 | C9 | 1.516575 |
| C8 | C12 | 1.467481 |
| C8 | H29 | 1.084100 |
| C8 | C9 | 1.520113 |
| C9 | H30 | 1.083924 |
| C9 | C13 | 1.472304 |
| C10 | H33 | 1.087634 |
| C10 | H31 | 1.092009 |
| C10 | H32 | 1.091804 |
| C11 | H35 | 1.091384 |
| C11 | H36 | 1.089252 |
| C11 | H34 | 1.091625 |
| C12 | H37 | 1.083458 |
| C12 | C14 | 1.327142 |
| C15 | C17 | 1.464343 |
| C15 | H38 | 1.095152 |
| C15 | C16 | 1.511620 |
| C16 | C19 | 1.386214 |
| C16 | C18 | 1.390107 |
| C18 | C20 | 1.387755 |
| C18 | H39 | 1.083984 |
| C19 | C21 | 1.387644 |
| C19 | H40 | 1.082461 |
| C20 | C22 | 1.390517 |
| C21 | C22 | 1.383875 |
| C21 | H41 | 1.081977 |
| C22 | H42 | 1.082778 |
| C23 | C24 | 1.389545 |
| C23 | C25 | 1.387097 |
| C24 | H43 | 1.083037 |
| C24 | C26 | 1.387146 |
| C25 | H44 | 1.082896 |
| C25 | C27 | 1.387540 |
| C26 | H45 | 1.082438 |
| C26 | C28 | 1.388669 |
| C27 | H46 | 1.082394 |
| C27 | C28 | 1.387776 |
| C28 | H47 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03148241Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68666999 | Eh |
| Nuclear Repulsion | 2763.55387550 | Eh |
| Electronic Energy | -4814.24054550 | Eh |
| One Electron Energy | -8302.79755993 | Eh |
| Two Electron Energy | 3488.55701443 | Eh |
| Potential Energy | -4095.15443671 | Eh |
| Kinetic Energy | 2044.46776672 | Eh |
| Virial Ratio | 2.00304182 | |
| Dispersion correction | -0.023310148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.54223 | -14.99456 | -0.45233 |
| y | -5.62078 | 4.72762 | -0.89316 |
| z | -15.90743 | 15.76249 | -0.14494 |
| μ [Debye] | 2.57129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68666999 | Eh |
| Final Single Point Energy | -2050.70998014 | |
| CPCM Dielectric | -0.03148241 | Eh |
| Nuclear Repulsion | 2763.5538755 | Eh |
| Dispersion correction | -0.023310148 | Eh |
Report data
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